2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid

C49H77N3O9 — CID 161437825

About 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid

2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid (PubChem CID 161437825) has the molecular formula C49H77N3O9 and a molecular weight of 852.17 g/mol. Its IUPAC name is 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid
• PubChem CID: 161437825
• Molecular Formula: C49H77N3O9
• Molecular Weight: 852.17 g/mol
• Exact Mass: 851.57
• IUPAC Name: 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid
• SMILES: C.C.C.CC=C1C[C@H]2C=CC[C@@H]12.CC[C@@]1(C[N+](=O)[O-])C[C@H]2C=CC[C@H]21.NC[C@]1(CC(=O)O)C[C@H]2CCC[C@H]21.O=C(O)C[C@@]1(C[N+](=O)[O-])C[C@H]2C=CC[C@H]21.O=C1C[C@H]2C=CC[C@@H]12
• InChI: InChI=1S/C10H13NO4.C10H15NO2.C10H17NO2.C9H12.C7H8O.3CH4/c12-9(13)5-10(6-11(14)15)4-7-2-1-3-8(7)10;1-2-10(7-11(12)13)6-8-4-3-5-9(8)10;11-6-10(5-9(12)13)4-7-2-1-3-8(7)10;1-2-7-6-8-4-3-5-9(7)8;8-7-4-5-2-1-3-6(5)7;;;/h1-2,7-8H,3-6H2,(H,12,13);3-4,8-9H,2,5-7H2,1H3;7-8H,1-6,11H2,(H,12,13);2-4,8-9H,5-6H2,1H3;1-2,5-6H,3-4H2;3*1H4/t7-,8-,10-;8-,9-,10+;7-,8-,10-;8-,9+;5-,6-;;;/m11111.../s1
• InChIKey: VYWPSDPLWWMZFI-LIUGAFKCSA-N
• XLogP: 10.39
• TPSA: 203.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.17
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid?

The IUPAC name of 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid (CID 161437825) is 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid.

What is the SMILES notation for 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid?

The canonical SMILES for 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid is C.C.C.CC=C1C[C@H]2C=CC[C@@H]12.CC[C@@]1(C[N+](=O)[O-])C[C@H]2C=CC[C@H]21.NC[C@]1(CC(=O)O)C[C@H]2CCC[C@H]21.O=C(O)C[C@@]1(C[N+](=O)[O-])C[C@H]2C=CC[C@H]21.O=C1C[C@H]2C=CC[C@@H]12.

What is the InChIKey of 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid?

The InChIKey is VYWPSDPLWWMZFI-LIUGAFKCSA-N. The full InChI is InChI=1S/C10H13NO4.C10H15NO2.C10H17NO2.C9H12.C7H8O.3CH4/c12-9(13)5-10(6-11(14)15)4-7-2-1-3-8(7)10;1-2-10(7-11(12)13)6-8-4-3-5-9(8)10;11-6-10(5-9(12)13)4-7-2-1-3-8(7)10;1-2-7-6-8-4-3-5-9(7)8;8-7-4-5-2-1-3-6(5)7;;;/h1-2,7-8H,3-6H2,(H,12,13);3-4,8-9H,2,5-7H2,1H3;7-8H,1-6,11H2,(H,12,13);2-4,8-9H,5-6H2,1H3;1-2,5-6H,3-4H2;3*1H4/t7-,8-,10-;8-,9-,10+;7-,8-,10-;8-,9+;5-,6-;;;/m11111.../s1.

What are the key properties of 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid?

2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid has a molecular weight of 852.17 g/mol, XLogP of 10.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid is sourced from PubChem (CID 161437825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).